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	hartrees
Energy at 0K	-99.024052
Energy at 298.15K	-99.023101
HF Energy	-99.024052
Nuclear repulsion energy	27.307395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2278	2278	144.31
2	Σ	724	724	87.82
3	Π	181	181	43.07
3	Π	181	181	43.07

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.031
C2	0.000	0.000	-0.177
N3	0.000	0.000	1.022

	Li1	C2	N3
Li1		1.8545	3.0538
C2	1.8545		1.1993
N3	3.0538	1.1993

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: wB97X-D/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Li	0.254
2	C	-0.025
3	N	-0.229

	x	y	z	Total
	0.000	0.000	-7.007	7.007
CHELPG
AIM
ESP

<r²>	25.254
(<r²>)^1/2	5.025